1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C84H69BBr3F4N9O10 — CID 158954177

About 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 158954177) has the molecular formula C84H69BBr3F4N9O10 and a molecular weight of 1691.04 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 158954177
• Molecular Formula: C84H69BBr3F4N9O10
• Molecular Weight: 1691.04 g/mol
• Exact Mass: 1687.27
• IUPAC Name: 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: CC(=O)c1cccc(Br)c1F.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cc1ncc(-c2cccc(Br)c2F)o1.Cc1ncc(-c2cccc(Br)c2F)o1
• InChI: InChI=1S/C33H27FN4O3.C23H22BN3O4.2C10H7BrFNO.C8H6BrFO/c1-21-35-18-29(41-21)25-15-9-14-24(30(25)34)28-16-26-27(33(39)40-2)17-36-32(31(26)37-28)38(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-6-13-5-9(14-6)7-3-2-4-8(11)10(7)12;1-5(11)6-3-2-4-7(9)8(6)10/h3-18,37H,19-20H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-5H,1H3;2-4H,1H3
• InChIKey: JLUNFSDDFCEVDU-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 252.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.04
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 158954177) is 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is CC(=O)c1cccc(Br)c1F.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cc1ncc(-c2cccc(Br)c2F)o1.Cc1ncc(-c2cccc(Br)c2F)o1.

What is the InChIKey of 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is JLUNFSDDFCEVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O3.C23H22BN3O4.2C10H7BrFNO.C8H6BrFO/c1-21-35-18-29(41-21)25-15-9-14-24(30(25)34)28-16-26-27(33(39)40-2)17-36-32(31(26)37-28)38(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-6-13-5-9(14-6)7-3-2-4-8(11)10(7)12;1-5(11)6-3-2-4-7(9)8(6)10/h3-18,37H,19-20H2,1-2H3;2-13,26,29-30H,14-15H2,1H3;2*2-5H,1H3;2-4H,1H3.

What are the key properties of 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 1691.04 g/mol, XLogP of 19.46, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-2-fluorophenyl)ethanone;bis(5-(3-bromo-2-fluorophenyl)-2-methyl-1,3-oxazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 158954177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).